(2R)-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]pyrrolidine-2-carboxylic acid

C15H23N3O4S — CID 119371610

IUPAC(2R)-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C1NC2CSC(CCCCC(=O)N3CCC[C@@H]3C(=O)O)C2N1
InChIInChI=1S/C15H23N3O4S/c19-12(18-7-3-4-10(18)14(20)21)6-2-1-5-11-13-9(8-23-11)16-15(22)17-13/h9-11,13H,1-8H2,(H,20,21)(H2,16,17,22)/t9?,10-,11?,13?/m1/s1
InChIKeyBUMQEZTZKUQOEA-AQICRGNOSA-N
MW341.43 g/mol
LogP0.79
Rot. Bonds6

About (2R)-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]pyrrolidine-2-carboxylic acid

(2R)-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 119371610) has the molecular formula C15H23N3O4S and a molecular weight of 341.43 g/mol. Its IUPAC name is (2R)-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID119371610
Molecular FormulaC15H23N3O4S
Molecular Weight341.43 g/mol
Exact Mass341.14
IUPAC Name(2R)-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]pyrrolidine-2-carboxylic acid
SMILESO=C1NC2CSC(CCCCC(=O)N3CCC[C@@H]3C(=O)O)C2N1
InChIInChI=1S/C15H23N3O4S/c19-12(18-7-3-4-10(18)14(20)21)6-2-1-5-11-13-9(8-23-11)16-15(22)17-13/h9-11,13H,1-8H2,(H,20,21)(H2,16,17,22)/t9?,10-,11?,13?/m1/s1
InChIKeyBUMQEZTZKUQOEA-AQICRGNOSA-N
XLogP0.79
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Analyze (2R)-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(3aS,4S,6aR)-4-[5-[2-(1-aminoethyl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one;hydrochloride
CID 119436423
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;silane
CID 161461171
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;λ2-plumbane
CID 174156110
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyloxidanium
CID 59079188
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
CID 137321035
phosphanyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87266969
ethane;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 142143398
tris(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate);chromium(3+)
CID 173293883
4-[6-(methyldisulfanyl)-5-oxohexyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 126735575
S-amino 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanethioate
CID 118335150
4-(6-amino-5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 149408330
(3aR,6aS)-4-[5-[4,4-di(propan-2-yl)piperidin-1-yl]-5-oxopentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 59125335

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]pyrrolidine-2-carboxylic acid (CID 119371610) is (2R)-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]pyrrolidine-2-carboxylic acid is O=C1NC2CSC(CCCCC(=O)N3CCC[C@@H]3C(=O)O)C2N1.
What is the InChIKey of (2R)-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is BUMQEZTZKUQOEA-AQICRGNOSA-N. The full InChI is InChI=1S/C15H23N3O4S/c19-12(18-7-3-4-10(18)14(20)21)6-2-1-5-11-13-9(8-23-11)16-15(22)17-13/h9-11,13H,1-8H2,(H,20,21)(H2,16,17,22)/t9?,10-,11?,13?/m1/s1.
What are the key properties of (2R)-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 341.43 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119371610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).